| General Information | |
|---|---|
| ZINC ID | ZINC000049762389 |
| Molecular Weight (Da) | 551 |
| SMILES | O=S(=O)(c1ccccc1F)c1cc(Cl)ccc1S(=O)(=O)N1CC[C@@H](NS(=O)(=O)C(F)(F)F)C1 |
| Molecular Formula | C17Cl1F4N2O6S3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 111.606 |
| HBA | 6 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 33 |
| LogP | 3.949 |
| Activity (Ki) in nM | 10000 |
| Polar Surface Area (PSA) | 142.83 |
| Pharmacokinetic Properties (AdmetSAR) | |
|---|---|
| Human intestinal absorption | + |
| Caco-2 | - |
| Blood brain barrier | + |
| P-glycoprotein inhibitior | + |
| P-glycoprotein substrate | - |
| Cyp3a4 substrate | + |
| Cyp2c9 substrate | + |
| Cyp2d6 substrate | - |
| Cyp3a4 inhibition | + |
| Cyp2c9 inhibition | - |
| Cyp2c19 inhibition | + |
| Cyp2d6 inhibition | - |
| Cyp1a2 inhibition | - |
| Acute oral toxicity | - |
| Carcinogenicity (binary) | - |
| Ames mutagenesis | - |
| Human ether-a-go-go-related gene inhibition | + |
| Biodegradation | - |
| Glucocorticoid receptor binding | - |
| Thyroid receptor binding | - |
| Androgen receptor binding | - |
| Plasma protein binding | 0.87272703 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.29 |
| Ilogp | 2.36 |
| Xlogp3 | 3.1 |
| Wlogp | 7.06 |
| Mlogp | 1.83 |
| Silicos-it log p | 1.32 |
| Consensus log p | 3.13 |
| Esol log s | -5.02 |
| Esol solubility (mg/ml) | 0.00531 |
| Esol solubility (mol/l) | 0.00000964 |
| Esol class | Moderately |
| Ali log s | -5.77 |
| Ali solubility (mg/ml) | 0.000941 |
| Ali solubility (mol/l) | 0.00000171 |
| Ali class | Moderately |
| Silicos-it logsw | -6.5 |
| Silicos-it solubility (mg/ml) | 0.000175 |
| Silicos-it solubility (mol/l) | 0.00000031 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.46 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 1 |
| Egan number of violations | 2 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 4.15 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.758 |
| Logd | 2.706 |
| Logp | 3.921 |
| F (20%) | 0.003 |
| F (30%) | 0.003 |
| Mdck | - |
| Ppb | 98.38% |
| Vdss | 0.424 |
| Fu | 1.65% |
| Cyp1a2-inh | 0.219 |
| Cyp1a2-sub | 0.425 |
| Cyp2c19-inh | 0.663 |
| Cyp2c19-sub | 0.846 |
| Cl | 1.339 |
| T12 | 0.03 |
| H-ht | 0.987 |
| Dili | 0.998 |
| Roa | 0.104 |
| Fdamdd | 0.988 |
| Skinsen | 0.045 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.865 |
| Bcf | 0.448 |
| Igc50 | 3.86 |
| Lc50 | 3.926 |
| Lc50dm | 5.2 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.015 |
| Nr-ahr | 0.068 |
| Nr-aromatase | 0.155 |
| Nr-er | 0.132 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.018 |
| Sr-are | 0.63 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.003 |
| Sr-mmp | 0.474 |
| Sr-p53 | 0.002 |
| Vol | 430.843 |
| Dense | 1.276 |
| Flex | 0.304 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.552 |
| Synth | 3.162 |
| Fsp3 | 0.294 |
| Mce-18 | 94.182 |
| Natural product-likeness | -1.737 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |